Solubility prediction for a soluble organic molecule via chemical potentials from density of states

Boothroyd, Simon and Anwar, Jamshed (2019) Solubility prediction for a soluble organic molecule via chemical potentials from density of states. Journal of Chemical Physics, 151. ISSN 0021-9606

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Abstract

While the solubility of a substance is a fundamental property of widespread significance, its prediction from first principles (starting from only the knowledge of the molecular structure of the solute and solvent) remains a challenge. Recently, we proposed a robust and efficient method to predict the solubility from the density of states of a solute-solvent system using classical molecular simulation. The efficiency, and indeed the generality, of the method has now been enhanced by extending it to calculate solution chemical potentials (rather than probability distributions as done previously), from which solubility may be accessed. The method has been employed to predict the chemical potential of Form 1 of urea in both water and methanol for a range of concentrations at ambient conditions and for two charge models. The chemical potential calculations were validated by thermodynamic integration with the two sets of values being in excellent agreement. The solubility determined from the chemical potentials for urea in water ranged from 0.46 to 0.50 mol kg−1, while that for urea in methanol ranged from 0.62 to 0.85 mol kg−1, over the temperature range 298–328 K. In common with other recent studies of solubility prediction from molecular simulation, the predicted solubilities differ markedly from experimental values, reflecting limitations of current forcefields.

Item Type:
Journal Article
Journal or Publication Title:
Journal of Chemical Physics
Additional Information:
Copyright 2019 American Institute of Physics. The following article appeared in Journal of Chemical Physics, ?, 2019 and may be found at http://dx.doi.org/10.1063/1.5117281 This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/1600/1606
Subjects:
ID Code:
139008
Deposited By:
Deposited On:
15 Nov 2019 14:10
Refereed?:
Yes
Published?:
Published
Last Modified:
28 Mar 2020 06:23